S-ethyl (2S,3S)-3-hydroxy-2,4,4-trimethylpentanethioate

C10H20O2S — CID 134992689

IUPACS-ethyl (2S,3S)-3-hydroxy-2,4,4-trimethylpentanethioate
SMILESCCSC(=O)[C@@H](C)[C@H](O)C(C)(C)C
InChIInChI=1S/C10H20O2S/c1-6-13-9(12)7(2)8(11)10(3,4)5/h7-8,11H,6H2,1-5H3/t7-,8-/m0/s1
InChIKeyKWKQKAGBMDZRRQ-YUMQZZPRSA-N
MW204.33 g/mol
LogP2.31
Rot. Bonds3

About S-ethyl (2S,3S)-3-hydroxy-2,4,4-trimethylpentanethioate

S-ethyl (2S,3S)-3-hydroxy-2,4,4-trimethylpentanethioate (PubChem CID 134992689) has the molecular formula C10H20O2S and a molecular weight of 204.33 g/mol. Its IUPAC name is S-ethyl (2S,3S)-3-hydroxy-2,4,4-trimethylpentanethioate.

Molecular Properties

Compound NameS-ethyl (2S,3S)-3-hydroxy-2,4,4-trimethylpentanethioate
PubChem CID134992689
Molecular FormulaC10H20O2S
Molecular Weight204.33 g/mol
Exact Mass204.12
IUPAC NameS-ethyl (2S,3S)-3-hydroxy-2,4,4-trimethylpentanethioate
SMILESCCSC(=O)[C@@H](C)[C@H](O)C(C)(C)C
InChIInChI=1S/C10H20O2S/c1-6-13-9(12)7(2)8(11)10(3,4)5/h7-8,11H,6H2,1-5H3/t7-,8-/m0/s1
InChIKeyKWKQKAGBMDZRRQ-YUMQZZPRSA-N
XLogP2.31
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.33
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-methyl (2S,3R)-3-hydroxy-2-methylpentanethioate
CID 59125071
4,4-Dimethyl-2,2-difluoro-3-hydroxypentanethioic acid S-tert-butyl ester
CID 10824854
S-butyl 2,2-difluoro-3-hydroxy-4,4-dimethylpentanethioate
CID 88299094
S-butyl 2,2-difluoro-3-hydroxy-4-methylpentanethioate
CID 88299299
S-tert-butyl (2S,3S)-3-hydroxy-2,4-dimethylpentanethioate
CID 10059256
S-ethyl (3S)-3-hydroxy-4-methylpentanethioate
CID 11240781
S-tert-butyl (2R,3S)-3-hydroxy-2,4-dimethylpentanethioate
CID 12501846
S-tert-butyl (2R,3R)-3-hydroxy-2,4-dimethylpentanethioate
CID 12501848
S-tert-butyl (2S,3R)-3-hydroxy-2,4-dimethylpentanethioate
CID 12501849
S-(3-ethylpentan-3-yl) (3S)-3-hydroxy-4-methylpentanethioate
CID 13693009
S-ethyl (2S,3R)-3-hydroxy-2,4-dimethylpentanethioate
CID 14386123
S-ethyl (2R,3R)-3-hydroxy-2,4-dimethylpentanethioate
CID 14386125

Frequently Asked Questions

What is the IUPAC name of S-ethyl (2S,3S)-3-hydroxy-2,4,4-trimethylpentanethioate?
The IUPAC name of S-ethyl (2S,3S)-3-hydroxy-2,4,4-trimethylpentanethioate (CID 134992689) is S-ethyl (2S,3S)-3-hydroxy-2,4,4-trimethylpentanethioate.
What is the SMILES notation for S-ethyl (2S,3S)-3-hydroxy-2,4,4-trimethylpentanethioate?
The canonical SMILES for S-ethyl (2S,3S)-3-hydroxy-2,4,4-trimethylpentanethioate is CCSC(=O)[C@@H](C)[C@H](O)C(C)(C)C.
What is the InChIKey of S-ethyl (2S,3S)-3-hydroxy-2,4,4-trimethylpentanethioate?
The InChIKey is KWKQKAGBMDZRRQ-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H20O2S/c1-6-13-9(12)7(2)8(11)10(3,4)5/h7-8,11H,6H2,1-5H3/t7-,8-/m0/s1.
What are the key properties of S-ethyl (2S,3S)-3-hydroxy-2,4,4-trimethylpentanethioate?
S-ethyl (2S,3S)-3-hydroxy-2,4,4-trimethylpentanethioate has a molecular weight of 204.33 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl (2S,3S)-3-hydroxy-2,4,4-trimethylpentanethioate is sourced from PubChem (CID 134992689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).